vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:51:31 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36 5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.39 6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.39 7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.662 0.517- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.851 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.103 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.35 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.358 0.543 0.436- 43 1.61 27 2.38 6 2.39 38 2.39 27 0.610 0.539 0.308- 52 1.67 30 2.37 26 2.38 5 2.39 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.39 16 2.39 38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.587 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.362 0.595 0.518- 26 1.61 11 1.70 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.179 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.67 48 0.128 0.603 0.776- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.871 0.591 0.536- 66 0.99 5 1.64 52 0.617 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.593 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.623 0.703- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.623 0.520- 51 0.99 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.595 0.106- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.430 0.754 0.662- 79 1.01 74 0.435 0.688 0.654- 42 1.69 11 1.74 75 0.781 0.681 0.716- 42 1.60 76 0.275 0.682 0.385- 11 1.62 77 0.552 0.678 0.888- 42 1.60 78 0.140 0.662 0.573- 11 1.75 79 0.436 0.794 0.660- 73 1.01 80 0.562 0.674 0.464- 11 1.71 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849473570 0.307674690 0.062983150 0.849738340 0.385225820 0.444676300 0.099546920 0.307465370 0.193056540 0.099890600 0.383514490 0.318675340 0.860423410 0.541688610 0.439020960 0.106325570 0.538427250 0.306159700 0.851716890 0.458646550 0.065469340 0.845572390 0.229689850 0.442245040 0.100894810 0.458778370 0.194415120 0.095490990 0.228959080 0.313865340 0.354241120 0.662231430 0.516599210 0.849693900 0.307965090 0.565027090 0.850546160 0.384155420 0.938359150 0.099947700 0.309240450 0.694008140 0.100400730 0.387809750 0.811805940 0.850616550 0.537598250 0.950972120 0.102711770 0.543059910 0.823666660 0.850833200 0.464101070 0.561806620 0.845681910 0.228976540 0.942659220 0.100418360 0.466839560 0.692193390 0.095910360 0.230210600 0.814741370 0.349219940 0.307497620 0.062856040 0.349630340 0.386164100 0.444808180 0.599089300 0.307834870 0.193086490 0.599672560 0.383933710 0.318720200 0.357945240 0.542555920 0.435501840 0.610467040 0.539364100 0.307557430 0.352142410 0.458149960 0.068025150 0.345440110 0.229956980 0.442085710 0.603628310 0.459342330 0.194743850 0.595495510 0.229248690 0.313898410 0.349194510 0.308514630 0.564175530 0.349826550 0.384113710 0.939201100 0.598957310 0.308447890 0.693527220 0.599785190 0.386548260 0.812403370 0.351740190 0.536526450 0.953917830 0.598630030 0.540947110 0.821812470 0.350244990 0.465229530 0.561760020 0.345756530 0.228887570 0.942756620 0.600120360 0.464910520 0.691879570 0.595540470 0.229659550 0.814574860 0.587370350 0.661960650 0.747888290 0.362429100 0.595209490 0.517963520 0.111570840 0.589716480 0.209025420 0.334612990 0.178580770 0.540804900 0.084401650 0.177265700 0.216012910 0.364311000 0.588754910 0.047807580 0.128472060 0.603048100 0.775987950 0.334441720 0.177382340 0.041082580 0.084641360 0.179506960 0.714142550 0.870689330 0.591266020 0.535783530 0.616582880 0.590755280 0.210682530 0.834405960 0.178285590 0.540929540 0.584643450 0.177605760 0.215851460 0.860803810 0.589856540 0.045074760 0.593318450 0.596435370 0.746480670 0.834591840 0.177391940 0.040832630 0.584665630 0.178761510 0.714504580 0.010921970 0.593622630 0.149231490 0.933579020 0.175050470 0.601179520 0.183343340 0.173677880 0.155797620 0.263092660 0.594302470 0.106370010 0.091078930 0.623485360 0.702916380 0.933552280 0.173780890 0.101018370 0.184144660 0.175738960 0.654307970 0.940249790 0.623441480 0.520312010 0.514081960 0.595036580 0.152609620 0.433898450 0.174845400 0.600741940 0.683634250 0.174025090 0.155666360 0.760906480 0.594754120 0.105587150 0.433494880 0.173881820 0.101235270 0.683989940 0.175251520 0.654417850 0.429910360 0.753972740 0.661677580 0.434880600 0.688115440 0.653788360 0.781166160 0.680641720 0.715982010 0.275374800 0.681790330 0.385275010 0.552236620 0.677938420 0.888339030 0.140132700 0.661753520 0.573299030 0.435891830 0.793669960 0.659644370 0.561926490 0.673782490 0.464301360 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84947357 0.30767469 0.06298315 0.84973834 0.38522582 0.44467630 0.09954692 0.30746537 0.19305654 0.09989060 0.38351449 0.31867534 0.86042341 0.54168861 0.43902096 0.10632557 0.53842725 0.30615970 0.85171689 0.45864655 0.06546934 0.84557239 0.22968985 0.44224504 0.10089481 0.45877837 0.19441512 0.09549099 0.22895908 0.31386534 0.35424112 0.66223143 0.51659921 0.84969390 0.30796509 0.56502709 0.85054616 0.38415542 0.93835915 0.09994770 0.30924045 0.69400814 0.10040073 0.38780975 0.81180594 0.85061655 0.53759825 0.95097212 0.10271177 0.54305991 0.82366666 0.85083320 0.46410107 0.56180662 0.84568191 0.22897654 0.94265922 0.10041836 0.46683956 0.69219339 0.09591036 0.23021060 0.81474137 0.34921994 0.30749762 0.06285604 0.34963034 0.38616410 0.44480818 0.59908930 0.30783487 0.19308649 0.59967256 0.38393371 0.31872020 0.35794524 0.54255592 0.43550184 0.61046704 0.53936410 0.30755743 0.35214241 0.45814996 0.06802515 0.34544011 0.22995698 0.44208571 0.60362831 0.45934233 0.19474385 0.59549551 0.22924869 0.31389841 0.34919451 0.30851463 0.56417553 0.34982655 0.38411371 0.93920110 0.59895731 0.30844789 0.69352722 0.59978519 0.38654826 0.81240337 0.35174019 0.53652645 0.95391783 0.59863003 0.54094711 0.82181247 0.35024499 0.46522953 0.56176002 0.34575653 0.22888757 0.94275662 0.60012036 0.46491052 0.69187957 0.59554047 0.22965955 0.81457486 0.58737035 0.66196065 0.74788829 0.36242910 0.59520949 0.51796352 0.11157084 0.58971648 0.20902542 0.33461299 0.17858077 0.54080490 0.08440165 0.17726570 0.21601291 0.36431100 0.58875491 0.04780758 0.12847206 0.60304810 0.77598795 0.33444172 0.17738234 0.04108258 0.08464136 0.17950696 0.71414255 0.87068933 0.59126602 0.53578353 0.61658288 0.59075528 0.21068253 0.83440596 0.17828559 0.54092954 0.58464345 0.17760576 0.21585146 0.86080381 0.58985654 0.04507476 0.59331845 0.59643537 0.74648067 0.83459184 0.17739194 0.04083263 0.58466563 0.17876151 0.71450458 0.01092197 0.59362263 0.14923149 0.93357902 0.17505047 0.60117952 0.18334334 0.17367788 0.15579762 0.26309266 0.59430247 0.10637001 0.09107893 0.62348536 0.70291638 0.93355228 0.17378089 0.10101837 0.18414466 0.17573896 0.65430797 0.94024979 0.62344148 0.52031201 0.51408196 0.59503658 0.15260962 0.43389845 0.17484540 0.60074194 0.68363425 0.17402509 0.15566636 0.76090648 0.59475412 0.10558715 0.43349488 0.17388182 0.10123527 0.68398994 0.17525152 0.65441785 0.42991036 0.75397274 0.66167758 0.43488060 0.68811544 0.65378836 0.78116616 0.68064172 0.71598201 0.27537480 0.68179033 0.38527501 0.55223662 0.67793842 0.88833903 0.14013270 0.66175352 0.57329903 0.43589183 0.79366996 0.65964437 0.56192649 0.67378249 0.46430136 position of ions in cartesian coordinates (Angst): 6.50960091 7.79223073 0.68256477 6.51162987 9.75630616 4.81907268 0.76283800 7.78692945 2.09220392 0.76547166 9.71296468 3.45356752 6.59351063 13.71891407 4.75778429 0.81478348 13.63631622 3.31793227 6.52679170 11.61577425 0.70950826 6.47970578 5.81717108 4.79272448 0.77316702 11.61911275 2.10692720 0.73175701 5.79866345 3.40144029 2.71458513 16.77180564 5.59851995 6.51128933 7.79958546 6.12334548 6.51782028 9.72919700 10.16924208 0.76590922 7.83188548 7.52114666 0.76938083 9.82174729 8.79775204 6.51835968 13.61532080 10.30593212 0.78709056 13.75364389 8.92628975 6.52001989 11.75391652 6.08844441 6.48054504 5.79910565 10.21584306 0.76951593 11.82327206 7.50147974 0.73497068 5.83035970 8.82956406 2.67610732 7.78774622 0.68118725 2.67925226 9.78006923 4.82050190 4.59088121 7.79628748 2.09252849 4.59535079 9.72358193 3.45405367 2.74297017 13.74087974 4.71964667 4.67806997 13.66004307 3.33307983 2.69850250 11.60319752 0.73720624 2.64714211 5.82393647 4.79099778 4.62566410 11.63339572 2.11048974 4.56334164 5.80599817 3.40179868 2.67591245 7.81350322 6.11411690 2.68075584 9.72814064 10.17836651 4.58986976 7.81181295 7.51593480 4.59621389 9.78979854 8.80422655 2.69542025 13.58817618 10.33785554 4.58736178 13.70013470 8.90619541 2.68396238 11.78249612 6.08793939 2.64956687 5.79685238 10.21689861 4.59878233 11.77441681 7.49807879 4.56368618 5.81640370 8.82775955 4.50107773 16.76494781 8.10505985 2.77733044 15.07439459 5.61330534 0.85497850 14.93527752 2.26526282 2.56417280 4.52277230 5.86084331 0.64677828 4.48946657 2.34098807 2.79175162 14.91092460 0.51810317 0.98449424 15.27291679 8.40958317 2.56286034 4.49242062 0.44522260 0.64861521 4.54622917 7.73934849 6.67217940 14.97452148 5.80642542 4.72493627 14.96158637 2.28322136 6.39413631 4.51529651 5.86219407 4.48018122 4.49807900 2.33923839 6.59642568 14.93882470 0.48848689 4.54665861 15.10544147 8.08980511 6.39556073 4.49266375 0.44251383 4.48035119 4.52734975 7.74327190 0.08369615 15.03420545 1.61726046 7.15410939 4.43336321 6.51513876 1.40497835 4.39860072 1.68841932 2.01610536 15.05142322 1.15275945 0.69794695 15.79051492 7.61768757 7.15390448 4.40120958 1.09476234 1.41111894 4.45080005 7.09090559 7.20522817 15.78940361 5.63875653 3.93946147 15.07001543 1.65387013 3.32500721 4.42816957 6.51039660 5.23875762 4.40739423 1.68699682 5.83090245 15.06286179 1.14427540 3.32191461 4.40376575 1.09711294 5.24148331 4.43845505 7.09209639 3.29444608 19.09526441 7.17077197 3.33253353 17.42734926 7.08527444 5.98615440 17.23806833 7.75928320 2.11022463 17.26715826 4.17532545 4.23184444 17.16960401 9.62716104 1.07385089 16.75970200 6.21299065 3.34028268 20.10064414 7.14873755 4.30609889 17.06435010 5.03175456 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2355 Maximum index for augmentation-charges 4208 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101990E+04 (-0.1160227E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -37976.40048060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05203421 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01838115 eigenvalues EBANDS = -531.87022237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.98980682 eV energy without entropy = 2101.97142566 energy(sigma->0) = 2101.98367977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2244058E+04 (-0.2153848E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -37976.40048060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05203421 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02041515 eigenvalues EBANDS = -2775.93031969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.06825651 eV energy without entropy = -142.08867166 energy(sigma->0) = -142.07506156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3241670E+03 (-0.3208687E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -37976.40048060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05203421 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02192551 eigenvalues EBANDS = -3100.05499146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.23526895 eV energy without entropy = -466.21334343 energy(sigma->0) = -466.22796044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1282255E+02 (-0.1277098E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -37976.40048060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05203421 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02478916 eigenvalues EBANDS = -3112.87467606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.05781719 eV energy without entropy = -479.03302803 energy(sigma->0) = -479.04955414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4531349E+00 (-0.4529112E+00) number of electron 326.0000240 magnetization augmentation part 12.2089873 magnetization Broyden mixing: rms(total) = 0.42751E+01 rms(broyden)= 0.42717E+01 rms(prec ) = 0.44604E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -37976.40048060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05203421 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02488506 eigenvalues EBANDS = -3113.32771510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.51095213 eV energy without entropy = -479.48606707 energy(sigma->0) = -479.50265711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3212245E+02 (-0.1436635E+02) number of electron 326.0000211 magnetization augmentation part 9.4306005 magnetization Broyden mixing: rms(total) = 0.27093E+01 rms(broyden)= 0.27074E+01 rms(prec ) = 0.27689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38382.52622544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34428525 PAW double counting = 19904.14381286 -19235.18032912 entropy T*S EENTRO = 0.00878124 eigenvalues EBANDS = -2695.16343924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.38849872 eV energy without entropy = -447.39727996 energy(sigma->0) = -447.39142580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1222808E+01 (-0.6566377E+01) number of electron 326.0000217 magnetization augmentation part 9.1135797 magnetization Broyden mixing: rms(total) = 0.13683E+01 rms(broyden)= 0.13666E+01 rms(prec ) = 0.14374E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 1.2016 0.7908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38435.57785146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.32742719 PAW double counting = 26870.00130154 -26201.04504899 entropy T*S EENTRO = -0.01660575 eigenvalues EBANDS = -2647.28514489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.61130662 eV energy without entropy = -448.59470087 energy(sigma->0) = -448.60577137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2006940E+01 (-0.8598699E+00) number of electron 326.0000210 magnetization augmentation part 9.0158727 magnetization Broyden mixing: rms(total) = 0.10040E+01 rms(broyden)= 0.10016E+01 rms(prec ) = 0.10844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.2812 1.2812 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38443.30256483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.93055594 PAW double counting = 30839.89149694 -30170.54781637 entropy T*S EENTRO = 0.02027440 eigenvalues EBANDS = -2640.58092844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.60436663 eV energy without entropy = -446.62464103 energy(sigma->0) = -446.61112476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1192987E+00 (-0.1948374E+01) number of electron 326.0000222 magnetization augmentation part 9.4177305 magnetization Broyden mixing: rms(total) = 0.55674E+00 rms(broyden)= 0.55250E+00 rms(prec ) = 0.64306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 2.2125 0.9628 0.9628 0.4136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38459.90342599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24186913 PAW double counting = 32898.09614473 -32228.57530537 entropy T*S EENTRO = -0.01403668 eigenvalues EBANDS = -2625.55352689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.72366534 eV energy without entropy = -446.70962866 energy(sigma->0) = -446.71898645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.8858835E+00 (-0.8783860E-01) number of electron 326.0000210 magnetization augmentation part 9.1686999 magnetization Broyden mixing: rms(total) = 0.37576E+00 rms(broyden)= 0.37256E+00 rms(prec ) = 0.41647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 2.2704 1.0463 1.0463 0.7826 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38490.31663107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29661744 PAW double counting = 34979.28504457 -34310.00225788 entropy T*S EENTRO = -0.03248743 eigenvalues EBANDS = -2597.05268318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83778181 eV energy without entropy = -445.80529438 energy(sigma->0) = -445.82695267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4611179E-01 (-0.2216604E+00) number of electron 326.0000221 magnetization augmentation part 9.3227656 magnetization Broyden mixing: rms(total) = 0.39232E+00 rms(broyden)= 0.38926E+00 rms(prec ) = 0.45649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 2.2793 1.4084 0.9548 0.9548 0.4983 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38494.80241429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67186418 PAW double counting = 35044.45929984 -34375.10683728 entropy T*S EENTRO = -0.01804214 eigenvalues EBANDS = -2593.07237966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88389360 eV energy without entropy = -445.86585147 energy(sigma->0) = -445.87787956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.7278770E-01 (-0.1599044E+00) number of electron 326.0000211 magnetization augmentation part 9.1391077 magnetization Broyden mixing: rms(total) = 0.27060E+00 rms(broyden)= 0.26738E+00 rms(prec ) = 0.30209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.1512 2.1512 0.9121 0.9121 0.9414 0.4944 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38493.24267157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84468022 PAW double counting = 35020.40315569 -34351.02971225 entropy T*S EENTRO = -0.04982756 eigenvalues EBANDS = -2594.72134615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81110590 eV energy without entropy = -445.76127834 energy(sigma->0) = -445.79449671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.3524516E-01 (-0.1188988E+00) number of electron 326.0000220 magnetization augmentation part 9.3105604 magnetization Broyden mixing: rms(total) = 0.33454E+00 rms(broyden)= 0.33248E+00 rms(prec ) = 0.38678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 2.4099 2.4099 0.9219 0.9219 0.8190 0.8190 0.4423 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38492.29575391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71043353 PAW double counting = 34771.05213515 -34101.56104558 entropy T*S EENTRO = -0.04228751 eigenvalues EBANDS = -2595.69444846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84635106 eV energy without entropy = -445.80406354 energy(sigma->0) = -445.83225522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.7146139E-01 (-0.3692913E-01) number of electron 326.0000214 magnetization augmentation part 9.2145146 magnetization Broyden mixing: rms(total) = 0.35051E-01 rms(broyden)= 0.27681E-01 rms(prec ) = 0.31912E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 2.5480 2.5480 1.2246 0.8768 0.8768 0.8411 0.8411 0.4334 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38491.32820799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80608387 PAW double counting = 34699.21891854 -34029.71723755 entropy T*S EENTRO = -0.07983805 eigenvalues EBANDS = -2596.65922421 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77488967 eV energy without entropy = -445.69505162 energy(sigma->0) = -445.74827698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1397067E-01 (-0.2577860E-02) number of electron 326.0000213 magnetization augmentation part 9.2015059 magnetization Broyden mixing: rms(total) = 0.92538E-01 rms(broyden)= 0.92027E-01 rms(prec ) = 0.10546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1484 2.6814 2.5667 1.2253 0.9576 0.9576 0.7835 0.7835 0.7984 0.4413 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38490.80622637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83965394 PAW double counting = 34665.76555846 -33996.23998449 entropy T*S EENTRO = -0.07418077 eigenvalues EBANDS = -2597.25829685 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78886034 eV energy without entropy = -445.71467957 energy(sigma->0) = -445.76413342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3666993E-02 (-0.1414834E-02) number of electron 326.0000214 magnetization augmentation part 9.2231231 magnetization Broyden mixing: rms(total) = 0.12827E-01 rms(broyden)= 0.11994E-01 rms(prec ) = 0.15053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 2.8989 2.2631 1.6927 0.9954 0.9954 0.8076 0.8076 0.9167 0.7462 0.4381 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38491.02580729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86187511 PAW double counting = 34638.62104095 -33969.09294395 entropy T*S EENTRO = -0.08025119 eigenvalues EBANDS = -2597.05372271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78519335 eV energy without entropy = -445.70494216 energy(sigma->0) = -445.75844295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2751979E-02 (-0.2037312E-03) number of electron 326.0000214 magnetization augmentation part 9.2183086 magnetization Broyden mixing: rms(total) = 0.15938E-01 rms(broyden)= 0.15935E-01 rms(prec ) = 0.19098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 2.9560 2.3097 2.3097 0.9224 0.9224 0.8636 0.8636 0.8598 0.8598 0.6440 0.4391 0.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38491.14458702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89633371 PAW double counting = 34651.33410902 -33981.81133232 entropy T*S EENTRO = -0.08002702 eigenvalues EBANDS = -2596.96705743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78794533 eV energy without entropy = -445.70791831 energy(sigma->0) = -445.76126965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2394779E-02 (-0.1429715E-03) number of electron 326.0000215 magnetization augmentation part 9.2282043 magnetization Broyden mixing: rms(total) = 0.23997E-01 rms(broyden)= 0.23802E-01 rms(prec ) = 0.27990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 2.9989 2.4455 2.4455 1.0000 1.0000 0.9899 0.9899 0.8102 0.8102 0.2885 0.4392 0.7056 0.6737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38490.91804585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89576621 PAW double counting = 34647.76549133 -33978.24497251 entropy T*S EENTRO = -0.08130396 eigenvalues EBANDS = -2597.19189107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79034011 eV energy without entropy = -445.70903615 energy(sigma->0) = -445.76323879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1684207E-02 (-0.5801604E-04) number of electron 326.0000215 magnetization augmentation part 9.2280620 magnetization Broyden mixing: rms(total) = 0.17168E-01 rms(broyden)= 0.17167E-01 rms(prec ) = 0.20220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2413 3.5256 2.4302 2.4302 1.2707 1.2707 1.0015 1.0015 0.8235 0.8235 0.7727 0.7328 0.2885 0.4393 0.5683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38490.44162006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88427936 PAW double counting = 34636.26093972 -33966.74087613 entropy T*S EENTRO = -0.08119230 eigenvalues EBANDS = -2597.65817064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79202431 eV energy without entropy = -445.71083202 energy(sigma->0) = -445.76496022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.1908764E-02 (-0.1065962E-03) number of electron 326.0000214 magnetization augmentation part 9.2221474 magnetization Broyden mixing: rms(total) = 0.11472E-01 rms(broyden)= 0.11259E-01 rms(prec ) = 0.12745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 3.8144 2.5026 2.2973 1.7495 1.0011 1.0011 0.9746 0.9746 0.8078 0.8078 0.8008 0.8008 0.2885 0.4392 0.5669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.97195034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88150194 PAW double counting = 34633.95547535 -33964.43642570 entropy T*S EENTRO = -0.08014595 eigenvalues EBANDS = -2598.12700412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79393308 eV energy without entropy = -445.71378713 energy(sigma->0) = -445.76721776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.6016722E-03 (-0.2476266E-04) number of electron 326.0000214 magnetization augmentation part 9.2247347 magnetization Broyden mixing: rms(total) = 0.32790E-02 rms(broyden)= 0.32440E-02 rms(prec ) = 0.36806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 4.3682 2.7564 2.2439 2.1089 1.1321 1.1321 0.9857 0.9857 0.8491 0.8491 0.8181 0.8181 0.2885 0.4392 0.6834 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.93560818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88383420 PAW double counting = 34638.46197563 -33968.94193930 entropy T*S EENTRO = -0.08059954 eigenvalues EBANDS = -2598.16681330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79453475 eV energy without entropy = -445.71393521 energy(sigma->0) = -445.76766824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6870175E-03 (-0.2540756E-04) number of electron 326.0000214 magnetization augmentation part 9.2220364 magnetization Broyden mixing: rms(total) = 0.56929E-02 rms(broyden)= 0.56727E-02 rms(prec ) = 0.66277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 5.6523 3.0971 2.3949 2.0004 1.0627 1.0627 1.2729 1.0023 1.0023 0.8302 0.8302 0.2885 0.4392 0.8358 0.7661 0.7661 0.5829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.83273134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88758544 PAW double counting = 34646.36948588 -33976.84865330 entropy T*S EENTRO = -0.08032756 eigenvalues EBANDS = -2598.27519661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79522177 eV energy without entropy = -445.71489421 energy(sigma->0) = -445.76844591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3756326E-03 (-0.1541619E-04) number of electron 326.0000215 magnetization augmentation part 9.2257489 magnetization Broyden mixing: rms(total) = 0.90298E-02 rms(broyden)= 0.89664E-02 rms(prec ) = 0.10322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 6.1730 3.0692 2.3430 2.0446 1.1092 1.1092 1.2922 0.2885 0.9691 0.9691 0.8489 0.8489 0.9400 0.4392 0.8053 0.8053 0.6758 0.5903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.76568585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88491140 PAW double counting = 34648.40594838 -33978.88567866 entropy T*S EENTRO = -0.08088742 eigenvalues EBANDS = -2598.33882098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79559740 eV energy without entropy = -445.71470998 energy(sigma->0) = -445.76863493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5877239E-04 (-0.6851733E-05) number of electron 326.0000214 magnetization augmentation part 9.2229758 magnetization Broyden mixing: rms(total) = 0.15212E-02 rms(broyden)= 0.13929E-02 rms(prec ) = 0.16376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 6.5454 3.1356 2.3499 2.3499 1.3062 1.3062 1.0850 1.0850 1.0211 1.0211 1.0282 0.8326 0.8326 0.2885 0.4392 0.7621 0.7621 0.7006 0.5874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.70296515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88467605 PAW double counting = 34647.30687941 -33977.78687701 entropy T*S EENTRO = -0.08052445 eigenvalues EBANDS = -2598.40146076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79565617 eV energy without entropy = -445.71513173 energy(sigma->0) = -445.76881469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.1064716E-03 (-0.2255252E-05) number of electron 326.0000214 magnetization augmentation part 9.2240466 magnetization Broyden mixing: rms(total) = 0.14337E-02 rms(broyden)= 0.14304E-02 rms(prec ) = 0.16578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 6.7758 3.2255 2.3368 2.3368 1.4101 1.3002 1.3002 1.0924 1.0924 0.9847 0.9847 0.2885 0.8389 0.8389 0.4392 0.7965 0.7965 0.6867 0.6867 0.5885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.63861026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88112350 PAW double counting = 34645.75091590 -33976.22963226 entropy T*S EENTRO = -0.08061777 eigenvalues EBANDS = -2598.46355749 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79576264 eV energy without entropy = -445.71514488 energy(sigma->0) = -445.76889006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5091430E-04 (-0.7376465E-06) number of electron 326.0000214 magnetization augmentation part 9.2234579 magnetization Broyden mixing: rms(total) = 0.10584E-02 rms(broyden)= 0.10458E-02 rms(prec ) = 0.11944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 7.3092 3.0036 2.8533 2.4821 1.9341 1.1050 1.1050 1.0336 1.0336 1.0417 1.0417 0.9937 0.9937 0.8310 0.8310 0.2885 0.4392 0.7272 0.7272 0.6774 0.5888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.64588768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88323553 PAW double counting = 34646.69908504 -33977.17799513 entropy T*S EENTRO = -0.08053414 eigenvalues EBANDS = -2598.45833291 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79581356 eV energy without entropy = -445.71527942 energy(sigma->0) = -445.76896885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3625167E-04 (-0.5393440E-06) number of electron 326.0000214 magnetization augmentation part 9.2235566 magnetization Broyden mixing: rms(total) = 0.25743E-03 rms(broyden)= 0.25076E-03 rms(prec ) = 0.28321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 7.4485 3.3130 2.8921 2.3035 1.6157 1.4733 1.1128 1.1128 1.1021 1.1021 0.9824 0.9824 0.2885 0.8346 0.8346 0.9321 0.9321 0.4392 0.7194 0.7194 0.6797 0.5900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.65146761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88434960 PAW double counting = 34646.28234159 -33976.76136171 entropy T*S EENTRO = -0.08057551 eigenvalues EBANDS = -2598.45375192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79584981 eV energy without entropy = -445.71527430 energy(sigma->0) = -445.76899131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1675252E-04 (-0.1468784E-06) number of electron 326.0000214 magnetization augmentation part 9.2234441 magnetization Broyden mixing: rms(total) = 0.30061E-03 rms(broyden)= 0.29977E-03 rms(prec ) = 0.35416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 7.6849 3.4826 2.8217 2.5012 1.7902 1.7902 1.1284 1.1284 1.0893 1.0893 0.9911 0.9911 0.2885 1.1235 0.8340 0.8340 0.9352 0.9352 0.4392 0.7164 0.7164 0.6729 0.5895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.63709938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88408785 PAW double counting = 34646.27846219 -33976.75759407 entropy T*S EENTRO = -0.08056143 eigenvalues EBANDS = -2598.46777746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79586656 eV energy without entropy = -445.71530514 energy(sigma->0) = -445.76901275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1420235E-04 (-0.1185145E-06) number of electron 326.0000214 magnetization augmentation part 9.2236414 magnetization Broyden mixing: rms(total) = 0.44396E-03 rms(broyden)= 0.44062E-03 rms(prec ) = 0.50857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 7.7279 3.8332 2.9883 2.5343 2.0017 1.5814 1.1306 1.1306 1.1803 1.1803 0.2885 1.0535 1.0535 0.9651 0.9651 0.8365 0.8365 0.4392 0.9176 0.9176 0.7224 0.7224 0.5896 0.6633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.62427365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88374103 PAW double counting = 34645.88495711 -33976.36419764 entropy T*S EENTRO = -0.08058976 eigenvalues EBANDS = -2598.48013359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79588077 eV energy without entropy = -445.71529101 energy(sigma->0) = -445.76901751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5592199E-05 (-0.3616157E-07) number of electron 326.0000214 magnetization augmentation part 9.2236414 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23800.10274153 -Hartree energ DENC = -38489.61748727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88377410 PAW double counting = 34645.93139596 -33976.41058581 entropy T*S EENTRO = -0.08057590 eigenvalues EBANDS = -2598.48702318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79588636 eV energy without entropy = -445.71531045 energy(sigma->0) = -445.76902772 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.9302 2 -89.9425 3 -89.9244 4 -89.9156 5 -90.1080 6 -90.1307 7 -89.8021 8 -90.2698 9 -89.8043 10 -90.2594 11 -89.8472 12 -89.8906 13 -89.9251 14 -89.9119 15 -89.9942 16 -90.1363 17 -90.0987 18 -89.9237 19 -90.2601 20 -89.9575 21 -90.2730 22 -89.9230 23 -89.9584 24 -89.9296 25 -89.9133 26 -90.0546 27 -90.1501 28 -89.7781 29 -90.2724 30 -89.8068 31 -90.2629 32 -89.9000 33 -89.9284 34 -89.9023 35 -89.9771 36 -90.0934 37 -90.2092 38 -89.9231 39 -90.2541 40 -89.9577 41 -90.2696 42 -90.0874 43 -76.1472 44 -76.8310 45 -77.0449 46 -77.0426 47 -76.7819 48 -76.3376 49 -77.0419 50 -77.0476 51 -76.4676 52 -76.8447 53 -77.0350 54 -77.0440 55 -76.8218 56 -76.5171 57 -77.0463 58 -77.0382 59 -39.9874 60 -40.3469 61 -40.3723 62 -39.9412 63 -39.7239 64 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4.79272 -0.000109 -0.000537 -0.002241 0.77317 11.61911 2.10693 0.006947 -0.007478 -0.026492 0.73176 5.79866 3.40144 -0.003099 0.012039 -0.005627 2.71459 16.77181 5.59852 0.050681 -0.089401 -0.036179 6.51129 7.79959 6.12335 -0.002911 0.003448 -0.006156 6.51782 9.72920 10.16924 -0.005930 -0.006742 0.001063 0.76591 7.83189 7.52115 -0.008500 -0.007855 -0.003734 0.76938 9.82175 8.79775 0.006793 -0.019119 0.023108 6.51836 13.61532 10.30593 0.019069 0.021164 -0.029948 0.78709 13.75364 8.92629 0.002260 -0.075889 -0.020303 6.52002 11.75392 6.08844 -0.002303 -0.011027 0.013525 6.48055 5.79911 10.21584 -0.000100 0.013572 0.004240 0.76952 11.82327 7.50148 -0.005675 0.001878 0.015274 0.73497 5.83036 8.82956 -0.003087 -0.001537 0.007474 2.67611 7.78775 0.68119 0.009141 0.012480 0.006200 2.67925 9.78007 4.82050 0.009357 0.001333 -0.008923 4.59088 7.79629 2.09253 0.013782 0.003037 -0.007545 4.59535 9.72358 3.45405 0.029342 -0.019017 -0.016822 2.74297 13.74088 4.71965 0.010936 -0.248625 -0.135668 4.67807 13.66004 3.33308 -0.057118 0.009196 0.056203 2.69850 11.60320 0.73721 0.021599 -0.015662 -0.004133 2.64714 5.82394 4.79100 0.001707 -0.009519 -0.008203 4.62566 11.63340 2.11049 0.000778 0.030195 0.038064 4.56334 5.80600 3.40180 0.007142 0.012778 -0.006291 2.67591 7.81350 6.11412 0.005684 -0.021546 0.013112 2.68076 9.72814 10.17837 0.017053 0.007266 -0.002297 4.58987 7.81181 7.51593 0.014583 0.005351 0.010069 4.59621 9.78980 8.80423 0.008890 -0.006845 0.014745 2.69542 13.58818 10.33786 0.000206 0.003611 0.002586 4.58736 13.70013 8.90620 0.007634 -0.026061 0.011524 2.68396 11.78250 6.08794 0.014122 0.032754 -0.021927 2.64957 5.79685 10.21690 0.003768 -0.001591 -0.000253 4.59878 11.77442 7.49808 0.012289 0.028664 0.024100 4.56369 5.81640 8.82776 0.006129 0.002596 0.002627 4.50108 16.76495 8.10506 -0.017458 -0.062612 0.033605 2.77733 15.07439 5.61331 0.021078 0.138491 0.055358 0.85498 14.93528 2.26526 -0.028399 0.005921 -0.011089 2.56417 4.52277 5.86084 0.001893 -0.000868 0.017070 0.64678 4.48947 2.34099 0.011107 0.003746 -0.004427 2.79175 14.91092 0.51810 -0.009167 0.014771 0.042979 0.98449 15.27292 8.40958 -0.049038 0.047795 -0.022895 2.56286 4.49242 0.44522 0.006434 -0.006256 0.005186 0.64862 4.54623 7.73935 0.005836 0.005211 -0.008868 6.67218 14.97452 5.80643 0.061604 0.075275 0.031393 4.72494 14.96159 2.28322 -0.016021 0.017076 -0.015305 6.39414 4.51530 5.86219 0.008481 0.000494 0.007216 4.48018 4.49808 2.33924 0.007623 0.007096 -0.003451 6.59643 14.93882 0.48849 -0.011297 0.019750 0.024575 4.54666 15.10544 8.08981 0.015566 0.093724 -0.056561 6.39556 4.49266 0.44251 0.012756 0.006624 0.000643 4.48035 4.52735 7.74327 0.010392 0.004809 -0.006808 0.08370 15.03421 1.61726 0.002509 0.018172 -0.013258 7.15411 4.43336 6.51514 -0.004437 -0.002346 -0.005594 1.40498 4.39860 1.68842 -0.005114 0.000518 0.008513 2.01611 15.05142 1.15276 0.003908 0.006372 0.003459 0.69795 15.79051 7.61769 0.195253 0.016480 -0.085145 7.15390 4.40121 1.09476 -0.007545 -0.001567 -0.008777 1.41112 4.45080 7.09091 -0.003766 0.008188 0.005050 7.20523 15.78940 5.63876 -0.038889 -0.024530 0.056888 3.93946 15.07002 1.65387 0.022337 -0.006921 -0.011500 3.32501 4.42817 6.51040 -0.002375 0.011337 -0.003236 5.23876 4.40739 1.68700 -0.008021 -0.001829 0.008960 5.83090 15.06286 1.14428 0.034975 -0.002281 -0.009696 3.32191 4.40377 1.09711 -0.007216 -0.003741 -0.006861 5.24148 4.43846 7.09210 -0.005365 -0.002735 0.007743 3.29445 19.09526 7.17077 0.044407 1.023302 -0.070181 3.33253 17.42735 7.08527 -0.142114 0.311300 -0.024018 5.98615 17.23807 7.75928 -0.019607 0.008865 0.020449 2.11022 17.26716 4.17533 0.000436 0.101250 0.023188 4.23184 17.16960 9.62716 -0.010038 0.021279 0.039294 1.07385 16.75970 6.21299 0.069397 -0.027654 0.079793 3.34028 20.10064 7.14874 -0.071971 -1.107976 0.070919 4.30610 17.06435 5.03175 -0.264916 -0.319426 -0.023813 ----------------------------------------------------------------------------------- total drift: 0.034873 0.003346 0.088983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7958863579 eV energy without entropy= -445.7153104545 energy(sigma->0) = -445.76902772 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.923 0.056 1.703 2 0.723 0.929 0.061 1.713 3 0.725 0.924 0.057 1.705 4 0.723 0.934 0.063 1.720 5 0.707 0.918 0.171 1.796 6 0.714 0.915 0.154 1.783 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.593 0.885 0.454 1.931 12 0.725 0.926 0.057 1.709 13 0.723 0.931 0.062 1.717 14 0.726 0.922 0.057 1.704 15 0.724 0.919 0.060 1.703 16 0.716 0.912 0.153 1.782 17 0.707 0.914 0.182 1.803 18 0.726 0.920 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.923 0.056 1.704 25 0.723 0.933 0.062 1.719 26 0.705 0.922 0.189 1.816 27 0.716 0.907 0.152 1.775 28 0.727 0.942 0.060 1.728 29 0.707 0.914 0.148 1.769 30 0.727 0.936 0.059 1.722 31 0.706 0.915 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.716 0.917 0.154 1.787 37 0.706 0.912 0.177 1.794 38 0.727 0.917 0.055 1.699 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.696 41 0.706 0.914 0.149 1.769 42 0.629 0.952 0.482 2.063 43 1.241 2.962 0.006 4.208 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.189 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.956 0.009 4.205 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.938 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.237 2.968 0.005 4.211 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.138 0.006 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.138 0.006 0.000 0.145 73 0.125 0.006 0.000 0.131 74 1.013 2.061 0.006 3.080 75 1.474 3.748 0.006 5.228 76 1.473 3.750 0.005 5.229 77 1.474 3.750 0.006 5.229 78 1.470 3.742 0.003 5.215 79 1.472 3.729 0.006 5.207 80 1.478 3.714 0.004 5.196 -------------------------------------------------- tot 61.80 110.33 5.04 177.16 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 773.698 User time (sec): 771.934 System time (sec): 1.764 Elapsed time (sec): 773.693 Maximum memory used (kb): 1583720. Average memory used (kb): N/A Minor page faults: 180374 Major page faults: 0 Voluntary context switches: 8228